We report a study on the performance of a recently developed fully polarizable QM/MM/PCM approach based on Fluctuating Charges (FQ) combined with 11 different Density Functionals for the description of the Optical Rotation at different wavelengths of (R)-Methyloxirane in aqueous solution. The results are compared with those obtained for the isolated system and for the solvated one as described by the Polarizable Continuum Model. In all cases, a comparison with experimental data is also shown. The results show that the effect of the solvent is much more significant than the effect of the density functional.

Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

EGIDI, FRANCO;CARNIMEO, ivan;CAPPELLI, Chiara
2015

Abstract

We report a study on the performance of a recently developed fully polarizable QM/MM/PCM approach based on Fluctuating Charges (FQ) combined with 11 different Density Functionals for the description of the Optical Rotation at different wavelengths of (R)-Methyloxirane in aqueous solution. The results are compared with those obtained for the isolated system and for the solvated one as described by the Polarizable Continuum Model. In all cases, a comparison with experimental data is also shown. The results show that the effect of the solvent is much more significant than the effect of the density functional.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59385
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